5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile

C14H17FN2O — CID 103768392

IUPAC5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(F)cc1C#N)C1CCOCC1
InChIInChI=1S/C14H17FN2O/c1-10(11-4-6-18-7-5-11)17-14-3-2-13(15)8-12(14)9-16/h2-3,8,10-11,17H,4-7H2,1H3
InChIKeyREJRKLZXHJOKIP-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.92
Rot. Bonds3

About 5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile

5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile (PubChem CID 103768392) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile
PubChem CID103768392
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(F)cc1C#N)C1CCOCC1
InChIInChI=1S/C14H17FN2O/c1-10(11-4-6-18-7-5-11)17-14-3-2-13(15)8-12(14)9-16/h2-3,8,10-11,17H,4-7H2,1H3
InChIKeyREJRKLZXHJOKIP-UHFFFAOYSA-N
XLogP2.92
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile (CID 103768392) is 5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile is CC(Nc1ccc(F)cc1C#N)C1CCOCC1.
What is the InChIKey of 5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile?
The InChIKey is REJRKLZXHJOKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-10(11-4-6-18-7-5-11)17-14-3-2-13(15)8-12(14)9-16/h2-3,8,10-11,17H,4-7H2,1H3.
What are the key properties of 5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile?
5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 103768392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).